GENERAL INFO

Title: 000236746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22ClNO3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1362.17666079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8922 -2.1094 -0.6126 2.8992

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9492 -133.7162 -137.5228 -26.1351 -2.9377 -5.1612

JOB |

Energies

Energy Value Units
SCF Done: -1362.17667150 Eh
Zero-point correction 0.353266 Eh
Thermal correction to Energy 0.376140 Eh
Thermal correction to Enthalpy 0.377084 Eh
Thermal correction to Gibbs Free Energy 0.295039 Eh
Sum of electronic and zero-point Energies -1361.823406 Eh
Sum of electronic and thermal Energies -1361.800531 Eh
Sum of electronic and thermal Enthalpies -1361.799587 Eh
Sum of electronic and thermal Free Energies -1361.881633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9023 -2.1797 -0.1843 2.8989

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1807 -135.3386 -135.3084 -25.6157 2.4410 -5.0236

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